N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C18H16F2N2O — CID 162687923

IUPACN-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCC2Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H16F2N2O/c1-2-18(23)22-14-4-5-16-11(7-14)3-6-17(16)21-15-9-12(19)8-13(20)10-15/h2,4-5,7-10,17,21H,1,3,6H2,(H,22,23)
InChIKeyIYMJIASLOPFCFK-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.19
Rot. Bonds4

About N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 162687923) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID162687923
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC NameN-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCC2Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H16F2N2O/c1-2-18(23)22-14-4-5-16-11(7-14)3-6-17(16)21-15-9-12(19)8-13(20)10-15/h2,4-5,7-10,17,21H,1,3,6H2,(H,22,23)
InChIKeyIYMJIASLOPFCFK-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687862
N-[(1R)-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162688006
5-chloro-N-(3-chloro-5-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 107363987
N-[1-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687895
1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637015
5-fluoro-N-(4-iodophenyl)-2,3-dihydro-1H-inden-1-amine
CID 116530824
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 116530834
N-[5-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enamide
CID 118025615
N-(3,5-difluorophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 79483667
N-[3-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687872
2-fluoro-5-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682089
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115929026

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 162687923) is N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)CCC2Nc1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is IYMJIASLOPFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O/c1-2-18(23)22-14-4-5-16-11(7-14)3-6-17(16)21-15-9-12(19)8-13(20)10-15/h2,4-5,7-10,17,21H,1,3,6H2,(H,22,23).
What are the key properties of N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 162687923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).